LAMMPS (20 Sep 2010)
# LAMMPS input for coupling MD/Quantum

units		metal
dimension	3
atom_style	atomic
atom_modify	sort 0 0.0

lattice		diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region		box block 0 1 0 1 0 1
create_box	1 box
Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
  1 by 1 by 1 processor grid
create_atoms	1 box
Created 8 atoms
mass		1 28.08

velocity	all create 300.0 87293 loop geom

fix		1 all nve
fix		2 all external

dump		1 all custom 1 dump.md id type x y z fx fy fz
thermo		1
run 10
Memory usage per processor = 1.25982 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300            0            0    0.2714463    1810.9378 
       1    298.22165            0            0   0.26983722    1800.2029 
       2     293.2839            0            0   0.26536943    1770.3964 
       3    286.18537            0            0   0.25894654    1727.5464 
       4    277.61576            0            0   0.25119258    1675.8163 
       5     267.3325            0            0   0.24188807    1613.7418 
       6    254.94702            0            0   0.23068142    1538.9774 
       7    240.91176            0            0   0.21798202    1454.2541 
       8    226.27996            0            0   0.20474287    1365.9298 
       9     212.1059            0            0   0.19191788    1280.3687 
      10    199.27609            0            0   0.18030919     1202.922 
Loop time of 80.663 on 1 procs for 10 steps with 8 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 4.91142e-05 (6.08882e-05)
Outpt time (%) = 0.00111485 (0.0013821)
Other time (%) = 80.6618 (99.9986)

Nlocal:    8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10 ave 10 max 10 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
